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ATOM_SITES and ATOM_TYPE threads started; review update

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group <coredmg@iucr.org>
  • Subject: ATOM_SITES and ATOM_TYPE threads started; review update
  • From: James Hester <jamesrhester@gmail.com>
  • Date: Wed, 7 May 2014 16:17:11 +1000
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Dear CIF Core DMG:

A short update on the review process:

I've started two more threads at the Core CIF review forum ( http://forums.iucr.org/viewtopic.php?f=34&t=346 and http://forums.iucr.org/viewtopic.php?f=34&t=345 ) for
reviewing the ATOM_SITES and ATOM_TYPE categories.  I propose adding _atom_type_atomic_weight to the atom_type list in order to record the particular isotope assumed for neutron refinements.

Also, Tony Linden has posted a long list of undefined, program-generated datanames from submitted CIF files.  I have requested program authors (via the cif-developers list) to provide text definitions for datanames that their programs produce where there they are not program-specific.  Once we have some definitions I'll post them to the forum for comment and alert you to this.

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